1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C23H20F3N5OS2 — CID 70296678

About 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 70296678) has the molecular formula C23H20F3N5OS2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
• PubChem CID: 70296678
• Molecular Formula: C23H20F3N5OS2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.11
• IUPAC Name: 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.S=c1[nH]c2ccccc2[nH]1
• InChI: InChI=1S/C16H14F3N3OS.C7H6N2S/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;10-7-8-5-3-1-2-4-6(5)9-7/h2-7H,8-9H2,1H3,(H,21,22);1-4H,(H2,8,9,10)
• InChIKey: JTUDXZMZBGQBQM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 82.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 70296678) is 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1.S=c1[nH]c2ccccc2[nH]1.

What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

The InChIKey is JTUDXZMZBGQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS.C7H6N2S/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;10-7-8-5-3-1-2-4-6(5)9-7/h2-7H,8-9H2,1H3,(H,21,22);1-4H,(H2,8,9,10).

What are the key properties of 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?

1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 503.58 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydrobenzimidazole-2-thione;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 70296678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).